ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate

C10H13BrN4O3 — CID 136841899

IUPACethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CNc2c(Br)c(C(N)=O)nn2C1
InChIInChI=1S/C10H13BrN4O3/c1-2-18-10(17)5-3-13-9-6(11)7(8(12)16)14-15(9)4-5/h5,13H,2-4H2,1H3,(H2,12,16)
InChIKeyAGVKGBWXWRPJNH-UHFFFAOYSA-N
MW317.14 g/mol
LogP0.35
Rot. Bonds3

About ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136841899) has the molecular formula C10H13BrN4O3 and a molecular weight of 317.14 g/mol. Its IUPAC name is ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136841899
Molecular FormulaC10H13BrN4O3
Molecular Weight317.14 g/mol
Exact Mass316.02
IUPAC Nameethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CNc2c(Br)c(C(N)=O)nn2C1
InChIInChI=1S/C10H13BrN4O3/c1-2-18-10(17)5-3-13-9-6(11)7(8(12)16)14-15(9)4-5/h5,13H,2-4H2,1H3,(H2,12,16)
InChIKeyAGVKGBWXWRPJNH-UHFFFAOYSA-N
XLogP0.35
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136839422
ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate
CID 136841316
ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136840480
ethyl 2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136838855
ethyl 2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136841054
ethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136839558
ethyl (7R)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate
CID 124708283
ethyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine-6-carboxylate
CID 131439688
ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 67755456
lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927
diethyl (3S,5R)-piperidine-3,5-dicarboxylate
CID 66523120
ethyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 68793305

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136841899) is ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1CNc2c(Br)c(C(N)=O)nn2C1.
What is the InChIKey of ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is AGVKGBWXWRPJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O3/c1-2-18-10(17)5-3-13-9-6(11)7(8(12)16)14-15(9)4-5/h5,13H,2-4H2,1H3,(H2,12,16).
What are the key properties of ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 317.14 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136841899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).